(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C30H28BrN5O5 — CID 118077208

IUPAC(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3cc(Br)ccc23)C1=O
InChIInChI=1S/C30H28BrN5O5/c1-17(32-3)28(38)33-24-16-35(29(39)20-10-8-19(9-11-20)18(2)37)25-6-4-5-7-26(25)36(30(24)40)15-23-22-13-12-21(31)14-27(22)41-34-23/h4-14,17,24,32H,15-16H2,1-3H3,(H,33,38)/t17-,24-/m0/s1
InChIKeyVVIQSBJMQJDHMV-XDHUDOTRSA-N
MW618.49 g/mol
LogP4.08
Rot. Bonds7

About (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077208) has the molecular formula C30H28BrN5O5 and a molecular weight of 618.49 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118077208
Molecular FormulaC30H28BrN5O5
Molecular Weight618.49 g/mol
Exact Mass617.13
IUPAC Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3cc(Br)ccc23)C1=O
InChIInChI=1S/C30H28BrN5O5/c1-17(32-3)28(38)33-24-16-35(29(39)20-10-8-19(9-11-20)18(2)37)25-6-4-5-7-26(25)36(30(24)40)15-23-22-13-12-21(31)14-27(22)41-34-23/h4-14,17,24,32H,15-16H2,1-3H3,(H,33,38)/t17-,24-/m0/s1
InChIKeyVVIQSBJMQJDHMV-XDHUDOTRSA-N
XLogP4.08
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077208) is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3cc(Br)ccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is VVIQSBJMQJDHMV-XDHUDOTRSA-N. The full InChI is InChI=1S/C30H28BrN5O5/c1-17(32-3)28(38)33-24-16-35(29(39)20-10-8-19(9-11-20)18(2)37)25-6-4-5-7-26(25)36(30(24)40)15-23-22-13-12-21(31)14-27(22)41-34-23/h4-14,17,24,32H,15-16H2,1-3H3,(H,33,38)/t17-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 618.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).